Ligand |
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| Ligand Name: L-Pyroglutamylglycyl-L-arginine-p-nitroanilide | ||
| Canonical SMILES: NC(=N)NCCC[C@H](NC(=O)CNC(=O)[C@@H]1CCC(=O)N1)C(=O)Nc1ccc(cc1)[N+]([O-])=O | ||
| Standard InChI: InChI=1S/C19H26N8O6/c20-19(21)22-9-1-2-13(18(31)24-11-3-5-12(6-4-11)27(32)33)26-16(29)10-23-17(30)14-7-8-15(28)25-14/h3-6,13-14H,1-2,7-10H2,(H,23,30)(H,24,31)(H,25,28)(H,26,29)(H4,20,21,22)/t13-,14-/m0/s1 | ||
| HET Code: 7YF | PubChem: 121898 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C19H26N8O6 | Mol. Weight: 462.19754 | logP: -1.32383 |
| HBD: 7 | HBA: 7 | |
| #Rotatable Bonds: 11 | TPSA: 221.44 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | SER 195 | U | 14.55 | - | Amide |  |
Binding Affinity |
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